Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.884 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.162 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density1.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3OF + NaHF2 + SOF2 + NaSO3F + S8O + CO2 |
Band Gap5.780 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 103.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 250.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 291.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 179.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 206.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 286.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 322.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 179.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 97.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 115.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 215.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 107.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 151.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 322.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 322.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 286.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 291.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 143.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 250.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 179.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 322.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 35.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 322.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 143.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 215.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 35.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 215.1 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 121.1 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 250.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 231.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 250.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 97.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 115.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 322.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 97.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 107.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 179.2 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 143.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 151.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 179.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 215.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 179.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 358.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 215.1 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 121.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 322.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 286.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 71.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 179.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaAsO5 (mvc-5357) | 0.6777 | 0.165 | 3 |
BiAsO5 (mvc-5296) | 0.6820 | 0.239 | 3 |
SbAsO5 (mvc-5268) | 0.7279 | 0.178 | 3 |
NaSO4 (mp-554328) | 0.6502 | 0.160 | 3 |
CoPH3O4 (mp-745087) | 0.5971 | 0.226 | 4 |
VP2(HO)6 (mp-735524) | 0.5939 | 0.145 | 4 |
CdH4S2O5 (mp-722381) | 0.4202 | 0.050 | 4 |
ZnP2H6O5 (mp-720739) | 0.5753 | 0.078 | 4 |
LiH6ClO7 (mp-23797) | 0.6238 | 0.007 | 4 |
CoPH4ClO3 (mp-744605) | 0.5506 | 0.214 | 5 |
NiPH4ClO3 (mp-744212) | 0.5501 | 0.227 | 5 |
H21OsC9NO7 (mp-709068) | 0.5928 | 0.260 | 5 |
MnPH5CO4 (mp-743541) | 0.4462 | 0.032 | 5 |
FePH5CO4 (mp-601661) | 0.4995 | 0.030 | 5 |
NiH14C3NCl3O2 (mp-600519) | 0.6420 | 0.090 | 6 |
LiH8C2S2NO5 (mp-605006) | 0.6141 | 0.196 | 6 |
MnH10CNCl3O2 (mp-600507) | 0.6017 | 0.172 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.6505 | 0.170 | 6 |
MnH12C2NCl3O2 (mp-743974) | 0.6019 | 0.184 | 6 |
H24RuC7S3NCl3O4 (mp-738597) | 0.7106 | 0.206 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6036 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv H C S O F |
Final Energy/Atom-5.3623 eV |
Corrected Energy-275.9387 eV
Uncorrected energy = -257.3907 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Corrected energy = -275.9387 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)